GENERAL INFO

Title: Cyromazine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285386
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H11N6
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.330125
N1 H13 1.004971
N1 H14 1.002508
C2 N12 1.369044
C2 N3 1.304004
N3 C4 1.347299
C4 N6 1.345628
C4 N5 1.321429
N5 H15 1.003962
N5 H16 1.003923
N6 C7 1.305008
C7 N12 1.378588
C7 N8 1.329010
N8 C9 1.441069
N8 H17 1.005671
C9 C10 1.494913
C9 C11 1.494594
C9 H18 1.081785
C10 C11 1.496943
C10 H19 1.081983
C10 H20 1.079888
C11 H21 1.080768
C11 H22 1.079900
N12 H23 1.006269

Total SCF energy

Value Units
Total Energy -563.64531698 Eh
Nuclear Repulsion 708.12263093 Eh
Electronic Energy -1271.76794791 Eh
One Electron Energy -2154.11059579 Eh
Two Electron Energy 882.34264788 Eh
Potential Energy -1124.42533963 Eh
Kinetic Energy 560.78002265 Eh
Virial Ratio 2.00510948
Dispersion correction -0.006981665 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.86188 8.96150 1.09962
y -1.32312 -0.04501 -1.36813
z 0.97031 -1.00052 -0.03021
μ [Debye] 4.46218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.64531698 Eh
Final Single Point Energy -563.65392156
Nuclear Repulsion 708.12263093 Eh
Zero point vibrational energy 0.1943074 Eh
Dispersion correction -0.006981665 Eh
Total enthalpy -563.4473914 Eh
Final Gibbs free energy -563.49587388 Eh

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